1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea

C14H15BrN4OS — CID 90472684

IUPAC1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESCN(C)c1oc(/C=N/NC(=S)Nc2ccccc2)cc1Br
InChIInChI=1S/C14H15BrN4OS/c1-19(2)13-12(15)8-11(20-13)9-16-18-14(21)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,17,18,21)/b16-9+
InChIKeyKJEQKOHZMKGKFQ-CXUHLZMHSA-N
MW367.27 g/mol
LogP3.43
Rot. Bonds4

About 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea

1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea (PubChem CID 90472684) has the molecular formula C14H15BrN4OS and a molecular weight of 367.27 g/mol. Its IUPAC name is 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea
PubChem CID90472684
Molecular FormulaC14H15BrN4OS
Molecular Weight367.27 g/mol
Exact Mass366.01
IUPAC Name1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESCN(C)c1oc(/C=N/NC(=S)Nc2ccccc2)cc1Br
InChIInChI=1S/C14H15BrN4OS/c1-19(2)13-12(15)8-11(20-13)9-16-18-14(21)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,17,18,21)/b16-9+
InChIKeyKJEQKOHZMKGKFQ-CXUHLZMHSA-N
XLogP3.43
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea (CID 90472684) is 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea is CN(C)c1oc(/C=N/NC(=S)Nc2ccccc2)cc1Br.
What is the InChIKey of 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is KJEQKOHZMKGKFQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H15BrN4OS/c1-19(2)13-12(15)8-11(20-13)9-16-18-14(21)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,17,18,21)/b16-9+.
What are the key properties of 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 367.27 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 90472684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).